DFT Simulations of the Vibrational Spectrum and Hydrogen Bonds of Ice XIV

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Kai ZhangYanhui Li

Abstract

It is always a difficult task to assign the peaks recorded from a vibrational spectrum. Herein, we explored a new pathway of density functional theory (DFT) simulation to present three kinds of spectra of ice XIV that can be referenced as inelastic neutron scattering (INS), infrared (IR), and Raman experimental spectrum. The INS spectrum is proportional to the phonon density of states (PDOS) while the photon scattering signals reflect the normal vibration frequencies near the Brillouin zone (BZ) center. Based on good agreements with the experimental data, we identified the relative frequency and made scientific assignments through normal vibration modes analysis. The two hydrogen bond (H-bond) peaks among the ice phases from INS were discussed and the dynamic process of the H-bond vibrations was found to be classified into two basic modes. We deduced that two H-bond modes are a general rule among the ice family and more studies are ongoing to investigate this subject.

References

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Citations

Jun 9, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jia-Yi DongHui Pan
Aug 30, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Xiao-Ling QinPeng Zhang
Aug 31, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jing-Wen CaoPeng Zhang
Aug 10, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Goar Sánchez
Jun 15, 2021·ACS Omega·Xue-Chun WangPeng Zhang
Nov 19, 2019·ACS Omega·Zeng-Ji ZhaoPeng Zhang

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Methods Mentioned

BETA
inelastic neutron scattering
inelastic

Software Mentioned

RPBE
CASTEP

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